1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea

C21H22N4O4S — CID 47050413

IUPAC1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
SMILESO=C(NCCS(=O)(=O)Cc1ccccc1)Nc1cccc(Cn2cccnc2=O)c1
InChIInChI=1S/C21H22N4O4S/c26-20(22-11-13-30(28,29)16-17-6-2-1-3-7-17)24-19-9-4-8-18(14-19)15-25-12-5-10-23-21(25)27/h1-10,12,14H,11,13,15-16H2,(H2,22,24,26)
InChIKeyIGBYUWFBXVWRSD-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.03
Rot. Bonds8

About 1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea

1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea (PubChem CID 47050413) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
PubChem CID47050413
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
SMILESO=C(NCCS(=O)(=O)Cc1ccccc1)Nc1cccc(Cn2cccnc2=O)c1
InChIInChI=1S/C21H22N4O4S/c26-20(22-11-13-30(28,29)16-17-6-2-1-3-7-17)24-19-9-4-8-18(14-19)15-25-12-5-10-23-21(25)27/h1-10,12,14H,11,13,15-16H2,(H2,22,24,26)
InChIKeyIGBYUWFBXVWRSD-UHFFFAOYSA-N
XLogP2.03
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)urea
CID 166197402
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 47050365
1-[3-(2-oxoimidazolidin-1-yl)phenyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 167757482
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 47050389
methyl (2S,3S)-2-methyl-3-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 96533755
1-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 47050392
N-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-propan-2-ylthiophene-2-carboxamide
CID 71887562
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 51118978
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 166181142
(3R,5R)-3,5-dimethyl-N-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxamide
CID 94153158
tert-butyl (2S)-3-methyl-2-[[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]carbamoylamino]butanoate
CID 71919178
N-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-4-(2-phenoxyethyl)piperazine-1-carboxamide
CID 47050346

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea (CID 47050413) is 1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea is O=C(NCCS(=O)(=O)Cc1ccccc1)Nc1cccc(Cn2cccnc2=O)c1.
What is the InChIKey of 1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea?
The InChIKey is IGBYUWFBXVWRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-20(22-11-13-30(28,29)16-17-6-2-1-3-7-17)24-19-9-4-8-18(14-19)15-25-12-5-10-23-21(25)27/h1-10,12,14H,11,13,15-16H2,(H2,22,24,26).
What are the key properties of 1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea?
1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea has a molecular weight of 426.50 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfonylethyl)-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 47050413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).